1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

C20H34IN7 — CID 111278828

IUPAC1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCCn2nc(C)cc2C)cn1.I
InChIInChI=1S/C20H33N7.HI/c1-6-26(7-2)19-10-9-18(14-23-19)15-24-20(21-5)22-11-8-12-27-17(4)13-16(3)25-27;/h9-10,13-14H,6-8,11-12,15H2,1-5H3,(H2,21,22,24);1H
InChIKeyXHNDHUCLNAPCDF-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.11
Rot. Bonds9

About 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111278828) has the molecular formula C20H34IN7 and a molecular weight of 499.45 g/mol. Its IUPAC name is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111278828
Molecular FormulaC20H34IN7
Molecular Weight499.45 g/mol
Exact Mass499.19
IUPAC Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCCn2nc(C)cc2C)cn1.I
InChIInChI=1S/C20H33N7.HI/c1-6-26(7-2)19-10-9-18(14-23-19)15-24-20(21-5)22-11-8-12-27-17(4)13-16(3)25-27;/h9-10,13-14H,6-8,11-12,15H2,1-5H3,(H2,21,22,24);1H
InChIKeyXHNDHUCLNAPCDF-UHFFFAOYSA-N
XLogP3.11
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279282
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692427
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111280598
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278356
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279176
6-(diethylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 47080116
1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952107
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280177
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111279997
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939102

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111278828) is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is CCN(CC)c1ccc(CN/C(=N/C)NCCCn2nc(C)cc2C)cn1.I.
What is the InChIKey of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is XHNDHUCLNAPCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7.HI/c1-6-26(7-2)19-10-9-18(14-23-19)15-24-20(21-5)22-11-8-12-27-17(4)13-16(3)25-27;/h9-10,13-14H,6-8,11-12,15H2,1-5H3,(H2,21,22,24);1H.
What are the key properties of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.45 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111278828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).